2-(ethylsulfanyl)-5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 653882
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1c1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H17N7S/c1-3-26-18-20-10-14(11-21-18)17-19-8-9-25(17)15-6-4-13(5-7-15)16-22-12(2)23-24-16/h4-11H,3H2,1-2H3,(H,22,23,24)
• InChIKey: VHNVMKXHOARTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]imidazol-2-yl}pyrimidine
• 别名: 2-(ethylthio)-5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.683887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2306933
• LogD (pH = 7.4): 2.4620087
• Log P: 2.4666166
• 摩尔折射率: 135.9883 cm^3
• 极化性: 40.631077 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.14
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5